tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate

C14H20NO3P — CID 167262018

IUPACtert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(P2(=O)CCC2)c1
InChIInChI=1S/C14H20NO3P/c1-14(2,3)18-13(16)15-11-6-4-7-12(10-11)19(17)8-5-9-19/h4,6-7,10H,5,8-9H2,1-3H3,(H,15,16)
InChIKeyMDWJNJAUQVFFCD-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate

tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate (PubChem CID 167262018) has the molecular formula C14H20NO3P and a molecular weight of 281.29 g/mol. Its IUPAC name is tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate
PubChem CID167262018
Molecular FormulaC14H20NO3P
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Nametert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(P2(=O)CCC2)c1
InChIInChI=1S/C14H20NO3P/c1-14(2,3)18-13(16)15-11-6-4-7-12(10-11)19(17)8-5-9-19/h4,6-7,10H,5,8-9H2,1-3H3,(H,15,16)
InChIKeyMDWJNJAUQVFFCD-UHFFFAOYSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate (CID 167262018) is tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(P2(=O)CCC2)c1.
What is the InChIKey of tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate?
The InChIKey is MDWJNJAUQVFFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO3P/c1-14(2,3)18-13(16)15-11-6-4-7-12(10-11)19(17)8-5-9-19/h4,6-7,10H,5,8-9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate?
tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate has a molecular weight of 281.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-oxo-1λ5-phosphetan-1-yl)phenyl]carbamate is sourced from PubChem (CID 167262018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).